BioLiP

PDB

BioLiP

PDB CCD ID:

IU0

Number of entries in BioLiP:

Chemical formula:

C11 H13 N O2

InChI:

InChI=1S/C11H13NO2/c13-10-6-14-11-5-9(10)12-8-4-2-1-3-7(8)11/h1-4,9-13H,5-6H2/t9-,10-,11-/m1/s1

InChIKey:

JEDSYLJTJIINOF-GMTAPVOTSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[C@@H]1CO[C@@H]2C[C@H]1Nc3ccccc23
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)C3CC(N2)C(CO3)O
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)[C@H]3C[C@@H](N2)[C@@H](CO3)O
CACTVS 3.385	O[CH]1CO[CH]2C[CH]1Nc3ccccc23

Name:

(1~{R},9~{R},10~{S})-12-oxa-8-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-10-ol

ZINC:

ZINC000169658531

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).